(3S)-1-methyl-3-(propan-2-yl)piperazine

• ChemBase ID: 306843
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N1(C[C@@H](NCC1)C(C)C)C
• Canonical SMILES: CN1CCN[C@H](C1)C(C)C
• InChI: InChI=1S/C8H18N2/c1-7(2)8-6-10(3)5-4-9-8/h7-9H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: AWEMTXATTGFXPG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-methyl-3-(propan-2-yl)piperazine
• IUPAC Traditional name: (3S)-3-isopropyl-1-methylpiperazine
• Synonyms: (3S)-3-isopropyl-1-methylpiperazine

Database IDs

• CAS Number: 80949-76-4
• MDL Number: MFCD09802307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.620129
• LogD (pH = 7.4): -1.393227
• Log P: 0.9583114
• Molar Refractivity: 44.1579 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2